N3-[(2,3-dimethoxyphenyl)methyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 522241
• Molecular Formular: C23H31N3O5
• Molecular Mass: 429.50934
• Monoisotopic Mass: 429.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C23H31N3O5/c1-14(2)10-24-22(28)17-12-26(15(3)4)13-18(20(17)27)23(29)25-11-16-8-7-9-19(30-5)21(16)31-6/h7-9,12-15H,10-11H2,1-6H3,(H,24,28)(H,25,29)
• InChIKey: LECZCNXHNBHNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2,3-dimethoxyphenyl)methyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(2,3-dimethoxyphenyl)methyl]-1-isopropyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(2,3-dimethoxybenzyl)-N'-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.091569
• LogD (pH = 7.4): 2.0915694
• Log P: 2.0915694
• Molar Refractivity: 118.9481 cm^3
• Polarizability: 45.42257 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -5.27
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5